LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for Fe/O/H system
# .....

units           real

atom_style      charge
read_data       data.FeOH3
Reading data file ...
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  105 atoms
  read_data CPU = 0.001 seconds

pair_style      reaxff lmp_control
pair_coeff      * * ffield.reax.Fe_O_C_H H O Fe
Reading potential file ffield.reax.Fe_O_C_H with DATE: 2011-02-18

neighbor        2 bin
neigh_modify    every 10 delay 0 check no

fix             1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix             3 all temp/berendsen 500.0 500.0 100.0

timestep        0.25
thermo 100

#dump           1 all atom 30 dump.reax.feoh

run             3000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 10 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 10.56 | 11.55 | 12.17 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -9715.3326      0             -9715.3326     -139.61126    
       100   127.3884      -9720.5854      0             -9681.0945     -933.74975    
       200   141.21023     -9696.3143      0             -9652.5385     -831.74859    
       300   176.81092     -9681.3376      0             -9626.5254     -520.29734    
       400   220.75237     -9672.6195      0             -9604.1853     -388.89122    
       500   301.29434     -9678.8461      0             -9585.4436     -545.24883    
       600   320.36921     -9670.3055      0             -9570.9897     -609.45071    
       700   414.5366      -9688.649       0             -9560.1409     -259.54271    
       800   391.93079     -9675.1212      0             -9553.621       77.314405    
       900   413.52641     -9673.738       0             -9545.5431      369.67477    
      1000   382.02987     -9656.384       0             -9537.9531      236.57634    
      1100   381.6811      -9647.4372      0             -9529.1144     -432.72725    
      1200   470.68578     -9671.511       0             -9525.5964      448.88885    
      1300   436.3616      -9659.2312      0             -9523.9573      188.07625    
      1400   422.26867     -9651.2709      0             -9520.3658      48.829055    
      1500   363.49419     -9625.6611      0             -9512.9764     -977.70396    
      1600   450.39497     -9646.4762      0             -9506.8518      45.000339    
      1700   461.44368     -9648.121       0             -9505.0715     -29.332359    
      1800   457.02327     -9644.687       0             -9503.0078     -29.48478     
      1900   461.60004     -9642.8571      0             -9499.7592     -608.0786     
      2000   491.19069     -9648.6599      0             -9496.3887     -99.479995    
      2100   461.50901     -9636.4581      0             -9493.3884      752.86874    
      2200   480.7646      -9640.2431      0             -9491.204      -175.99562    
      2300   450.00669     -9627.875       0             -9488.3711     -209.83065    
      2400   475.84946     -9634.1191      0             -9486.6038     -366.65233    
      2500   477.75601     -9631.4196      0             -9483.3132      558.18557    
      2600   500.64305     -9636.9676      0             -9481.7661      111.76394    
      2700   455.78826     -9620.2513      0             -9478.955      -962.65771    
      2800   438.72349     -9611.8395      0             -9475.8334     -180.94976    
      2900   471.33135     -9618.8641      0             -9472.7494     -291.14764    
      3000   528.64651     -9636.4232      0             -9472.5405      111.18605    
Loop time of 1.42723 on 4 procs for 3000 steps with 105 atoms

Performance: 45.403 ns/day, 0.529 hours/ns, 2101.973 timesteps/s, 220.707 katom-step/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.79715    | 0.88663    | 0.96735    |   7.5 | 62.12
Neigh   | 0.083068   | 0.096787   | 0.10679    |   2.8 |  6.78
Comm    | 0.058539   | 0.13831    | 0.22776    |  19.0 |  9.69
Output  | 0.0006518  | 0.00071197 | 0.00088964 |   0.0 |  0.05
Modify  | 0.29308    | 0.30291    | 0.31706    |   1.6 | 21.22
Other   |            | 0.001886   |            |       |  0.13

Nlocal:          26.25 ave          34 max          12 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nghost:            408 ave         462 max         347 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs:           1109 ave        1419 max         453 min
Histogram: 1 0 0 0 0 0 0 1 0 2

Total # of neighbors = 4436
Ave neighs/atom = 42.247619
Neighbor list builds = 300
Dangerous builds not checked
Total wall time: 0:00:01
